NIST/EPA/NIH Mass Spectral Library with Search Program

(Data Version: NIST 08, Software Version 2.0f)

Kore is a licensed re-seller of the widely used and highly respected NIST mass spectral library of electron impact (EI) ionisation spectra. This database is the product of a multiyear, comprehensive evaluation and expansion of the world's most widely used mass spectral reference library. The package includes a powerful software program that provides a variety of search modes for interrogating the library of compounds.

System Requirements

PC with hard disk having at least 540 MB of available space and CD-ROM required. The software will run on the following Microsoft® operating systems:

Windows NT^® 4.0, Windows^® Me, Windows^® 2000, Windows^® XP and Windows Vista^®.

New database users Price: £1100
Update from older version Price: £700

This includes MS libraries with Kovats retention index and MS/MS data, Search Program v2.0f, MS Interpreter and AMDIS V2.66.

We recommend this software package as an option with our MS-200 portable mass spectrometer when the instrument is being used frequently for the analysis and identification of unknown compounds. However, the NIST package is a powerful, stand-alone tool for anyone working with EI mass spectrometry. The latest version has been expanded, both in terms of data in the library and also the number of features in the software package accompanying the database.

Contents of the NIST/EPA/NIH (NIST 08) Mass Spectral Library

Library Name	Library Description	Library Contents
mainlib	Main EI MS library	191,436 spectra
replib	Replicate spectra	28,307 spectra
nist_salts	EI Salt Library	717 spectra
nist_msms	MS/MS Library	14,802 spectra of 3,898 positive and 1,410 negative ions
nist_ri	Retention Index Library	293,247 Kovats RI values for 44,008 compounds

Evaluation and Quality Control

Each spectrum critically examined by experienced mass spectrometrists.
Each chemical structure examined for correctness and consistency, using both human and computer methods.
Spectra of all stereoisomers intercompared.
Chemical names examined by experts and IUPAC names provided.
Thousands of replacements of spectra with a higher quality spectra.
Verified CAS registry numbers.

MS search software

This library is available with Version 2.0f of the full-featured NIST MS Search Program for Windows, which also includes integrated tools for:

GC/MS deconvolution (AMDIS version 2.66)
Interpretation of mass spectra (MS Interpreter version 2.0, a thermodynamics-based interpreter of fragmentation)
Chemical Substructure Identification

New features of the NIST MS Search Program are:

A spectrum search for MS/MS spectra in MS/MS libraries
A search for information in the Contributor/Comment field which may be particularly useful for certain types of information relevant to MS/MS spectra
Flexibility in using Name fragments in Constraints that allows specifying the presence or absence of arbitrary parts of a name
Five new constraints that permit additional types searches

Automated MS Deconvolution and Identification System (AMDIS)

This program extracts the spectrum of each component in a mixture analyzed by GC/MS and identifies target compounds. With the support of the Defense Special Weapons Agency (DOD), it was developed at the National Institute of Standards and Technology (NIST) for the critical task of verifying a major international treaty, the Chemical Weapons Convention. After two years of development and extensive testing it has been made available to the general analytical chemistry community.

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Last updated:05 December 2008, 16:33